N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide

C13H13FN4O2 — CID 94197661

IUPACN-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
SMILESO=C(N[C@@H]1CCCOc2ccc(F)cc21)c1cn[nH]n1
InChIInChI=1S/C13H13FN4O2/c14-8-3-4-12-9(6-8)10(2-1-5-20-12)16-13(19)11-7-15-18-17-11/h3-4,6-7,10H,1-2,5H2,(H,16,19)(H,15,17,18)/t10-/m1/s1
InChIKeyXPXBBCRXUPRTNK-SNVBAGLBSA-N
MW276.27 g/mol
LogP1.59
Rot. Bonds2

About N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide

N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide (PubChem CID 94197661) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
PubChem CID94197661
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC NameN-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide
SMILESO=C(N[C@@H]1CCCOc2ccc(F)cc21)c1cn[nH]n1
InChIInChI=1S/C13H13FN4O2/c14-8-3-4-12-9(6-8)10(2-1-5-20-12)16-13(19)11-7-15-18-17-11/h3-4,6-7,10H,1-2,5H2,(H,16,19)(H,15,17,18)/t10-/m1/s1
InChIKeyXPXBBCRXUPRTNK-SNVBAGLBSA-N
XLogP1.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide with MolForge

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Related Compounds

N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 155945827
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)pyrazine-2-carboxamide
CID 110750976
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 95976843
1-(4-fluorophenyl)-N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 94486410
2-amino-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480639
(E)-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)but-2-enamide
CID 110477991
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 166188850
7-fluoro-N-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43511971
1-cyclohexyl-3-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)thiourea
CID 71887422
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 71937648
N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2-methyl-6-thiophen-2-ylpyridine-3-carboxamide
CID 95163784
(3R)-N-[(5S)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-1,1-dioxothiolane-3-carboxamide
CID 94486404

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide (CID 94197661) is N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide is O=C(N[C@@H]1CCCOc2ccc(F)cc21)c1cn[nH]n1.
What is the InChIKey of N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide?
The InChIKey is XPXBBCRXUPRTNK-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-8-3-4-12-9(6-8)10(2-1-5-20-12)16-13(19)11-7-15-18-17-11/h3-4,6-7,10H,1-2,5H2,(H,16,19)(H,15,17,18)/t10-/m1/s1.
What are the key properties of N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide?
N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide has a molecular weight of 276.27 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 94197661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).